1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one

C16H31NO — CID 123578990

IUPAC1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one
SMILESC=C(C(=O)CCCCCN)C(CC(C)C)C(C)C
InChIInChI=1S/C16H31NO/c1-12(2)11-15(13(3)4)14(5)16(18)9-7-6-8-10-17/h12-13,15H,5-11,17H2,1-4H3
InChIKeyFZTWSFCVTYCCSE-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.95
Rot. Bonds10

About 1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one

1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one (PubChem CID 123578990) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one.

Molecular Properties

Compound Name1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one
PubChem CID123578990
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one
SMILESC=C(C(=O)CCCCCN)C(CC(C)C)C(C)C
InChIInChI=1S/C16H31NO/c1-12(2)11-15(13(3)4)14(5)16(18)9-7-6-8-10-17/h12-13,15H,5-11,17H2,1-4H3
InChIKeyFZTWSFCVTYCCSE-UHFFFAOYSA-N
XLogP3.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one?
The IUPAC name of 1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one (CID 123578990) is 1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one.
What is the SMILES notation for 1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one?
The canonical SMILES for 1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one is C=C(C(=O)CCCCCN)C(CC(C)C)C(C)C.
What is the InChIKey of 1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one?
The InChIKey is FZTWSFCVTYCCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-12(2)11-15(13(3)4)14(5)16(18)9-7-6-8-10-17/h12-13,15H,5-11,17H2,1-4H3.
What are the key properties of 1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one?
1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one has a molecular weight of 253.43 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-10-methyl-7-methylidene-8-propan-2-ylundecan-6-one is sourced from PubChem (CID 123578990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).